m-Nifedipine
Basic information
- CAS
21881-77-6- Standard SMILES
COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc([N+](=O)[O-])c1- InChIKey
MCTRZKAKODSRLQ-UHFFFAOYSA-N- Molecular formula
- C17H18N2O6
- Average molar mass
- 346.3 g/mol
- Monoisotopic mass
- 346.1164863
Overview
structure given in first source
Names & identifiers
- Preferred name
- m-Nifedipine
- IUPAC
- dimethyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
- English name
- M-NIFEDIPINE
- Molecular formula
- C17H18N2O6
- Molecular weight
- 346.33
Names & synonyms
M-Nifedipine21881-77-6dimethyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate3-nifedipineN8WQO7VQ30BAY-a-43391,4-Dihydro-2,6-dimethyl-4-(3-nitrophenyl)-3,5-pyridinedicarboxylic acid dimethyl esterDTXSID409444792,6-dimethyl-3,5-dicarbomethoxy-4-(3-nitrophenyl)-1,4-dihydropyridineRefChem:154879DTXCID501372821244-628-5
Show more names
Nicardipine Related Compound CNicardipine USP RC CBenidipine impurity Dm-Nifedipine ImpurityNicardipine Impurity89Nitrendipine Impurity 2Nicardipine Impurity 03
EINECS 244-628-5MFCD00195480Bay A4339CHEMBL25676BAY-a 43393,5-dimethyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylateAKOS040733655SY275733
Database identifiers
- CAS
21881-77-6- PubChem CID
- 89082
- DTXSID
DTXSID40944479- ChEMBL
CHEMBL1098880、CHEMBL1505205、CHEMBL25676- UNII
- N8WQO7VQ30
- EC Number
- 244-628-5
- Nikkaji
- J225.467K
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 110 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 5
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 608
Experimental & physicochemical properties
LogP0.5
Physicochemical properties
- Melting point
- 211 · 211-213℃
- Boiling point
- 478.1 · 478.1±45.0 °C(Predicted)
- Density
- 1.271 · 1.271±0.06 g/cm3(Predicted)
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- solubility
- Chloroform (Slightly, Sonicated), DMSO (Slightly), Methanol (Slightly, Heated)
- form
- Solid
- pka
- 2.71 · 2.71±0.70(Predicted)
- color
- Off-White to Light Yellow
- Major Application
- pharmaceutical (small molecule)
- InChI
- 1S/C17H18N2O6/c1-9-13(16(20)24-3)15(14(10(2)18-9)17(21)25-4)11-6-5-7-12(8-11)19(22)23/h5-8,15,18H,1-4H3
- InChIKey
- MCTRZKAKODSRLQ-UHFFFAOYSA-N
- SMILES
- [N+](=O)([O-])c1cc(ccc1)C2C(=C(NC(=C2C(=O)OC)C)C)C(=O)OC
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 3 reports by companies from 2 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- wgk
- WGK 3
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302
- Hazard Classifications
- Acute Tox. 4 Oral
- Precautionary statements
- P264-P270-P301+P312-P330-P501
Chemistry & industry
Applications
Usesm-Nifedipine is an impurity of Nifedipine (N457000). Nicardipine USP Related Compound C.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
8 records
Compound notes
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